Final Magnetic Moment0.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-1.232 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.065 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density1.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH9C6N11 + ZrH12C2(NF)6 + H4NF + ZrNF + N2 |
Band Gap4.625 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
sign indicates spin ↑ ↓
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 286.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 291.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 41.7 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 282.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 208.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 208.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 282.3 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 282.3 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 286.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 166.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 41.7 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 286.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 208.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 333.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 166.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 286.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 83.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 333.5 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 208.5 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 95.4 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 196.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 41.7 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 291.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 83.4 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 208.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 208.5 |
Te2W (mp-22693) | <1 0 0> | <1 0 -1> | 98.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 125.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 208.5 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 286.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 291.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 291.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 208.5 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 282.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 83.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 208.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 208.5 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 282.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 -1> | 98.2 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 95.4 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 41.7 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 294.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 208.5 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 41.7 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 208.5 |
C (mp-66) | <1 0 0> | <0 0 1> | 166.8 |
C (mp-66) | <1 1 0> | <0 0 1> | 333.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 166.8 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 282.3 |
TiO2 (mp-2657) | <1 1 0> | <1 0 -1> | 98.2 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnH2(CO2)2 (mp-709039) | 0.5136 | 0.122 | 4 |
Al2H12(SeO5)3 (mp-740731) | 0.5181 | 0.068 | 4 |
MgH2(CO2)2 (mp-555000) | 0.4741 | 0.117 | 4 |
ScH3(CO2)3 (mp-557528) | 0.5552 | 0.103 | 4 |
ZnH2(CO2)2 (mp-557581) | 0.5015 | 0.119 | 4 |
CoH10C4(N2O3)2 (mp-743970) | 0.4877 | 0.054 | 5 |
CaH16C4(NO)10 (mp-721699) | 0.5117 | 0.150 | 5 |
TiH12C2(NF)6 (mp-696940) | 0.5452 | 0.000 | 5 |
ZnH10C4(N2O3)2 (mp-698366) | 0.5053 | 0.064 | 5 |
MgH10C4(N2O3)2 (mp-698365) | 0.4388 | 0.050 | 5 |
CrCo3H24C6(N10O11)3 (mp-744721) | 0.5036 | 0.625 | 6 |
MgH24C6N12(ClO6)2 (mp-707907) | 0.4545 | 0.218 | 6 |
H48PtW6C8(NO)24 (mp-773991) | 0.5748 | 0.065 | 6 |
SiH18C2N8(OF3)2 (mp-766429) | 0.4943 | 0.091 | 6 |
MgH40C10Br2(N2O)10 (mp-707720) | 0.4616 | 0.000 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv H C N F |
Final Energy/Atom-5.8935 eV |
Corrected Energy-365.3999 eV
-365.3999 eV = -365.3999 eV (uncorrected energy)
|
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)